2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid

C14H13Cl2NO3 — CID 79263049

IUPAC2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO3/c1-2-7-17(9-14(19)20)13(18)6-4-10-3-5-11(15)12(16)8-10/h2-6,8H,1,7,9H2,(H,19,20)
InChIKeyXWWUKIABEPCDHA-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.11
Rot. Bonds6

About 2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid

2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid (PubChem CID 79263049) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
PubChem CID79263049
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO3/c1-2-7-17(9-14(19)20)13(18)6-4-10-3-5-11(15)12(16)8-10/h2-6,8H,1,7,9H2,(H,19,20)
InChIKeyXWWUKIABEPCDHA-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dichlorophenyl)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 895970
2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79262075
2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79263563
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901316
2-[3-(1-methylpyrazol-4-yl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79262588
2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79256893
3-(3,4-dichlorophenyl)-N-prop-2-enylprop-2-enamide
CID 2933752
2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 77003605
3-[cyclopropyl-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 60845085
2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid
CID 107434261
(E)-N-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-N-ethylprop-2-enamide
CID 134118071

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid (CID 79263049) is 2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)C=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid?
The InChIKey is XWWUKIABEPCDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c1-2-7-17(9-14(19)20)13(18)6-4-10-3-5-11(15)12(16)8-10/h2-6,8H,1,7,9H2,(H,19,20).
What are the key properties of 2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid?
2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid has a molecular weight of 314.17 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79263049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).